Registration Dossier
Registration Dossier
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The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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EC number: 289-995-2 | CAS number: 90063-37-9 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Lavandula angustifolia, Labiatae.
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2016-12-29
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds (Molecular Weight and functional groups present in the molecule) and the result is considered as reliable with restriction. - Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Specific details on test material used for the study:
- Input: SMILE notation: CC(=CCC=C(C)C=C)C
- Temp.:
- 25 °C
- Vapour pressure:
- 389 Pa
- Remarks on result:
- other:
- Remarks:
- Antoine Method (2.92mm Hg)
- Temp.:
- 25 °C
- Vapour pressure:
- 327 Pa
- Remarks on result:
- other:
- Remarks:
- Modified Grain Method (2.45 mm Hg)
- Temp.:
- 25 °C
- Vapour pressure:
- 358 Pa
- Remarks on result:
- other:
- Remarks:
- Selected value: Mean of Antoine & Grain Methods) (2.68 mm Hg)
- Conclusions:
- The Vapour Pressure for the test substance is estimated to be ca 358 Pa at 25°C
- Executive summary:
Vapour pressure of the test substance was estimated with the QSAR model MPBPWIN from Episuite.
Reference
The Molecular Weight of the test substance (136.24) is within the Molecular Weight range of the training set compounds (16.04 and 943.17)
In addition, all fragments are within the list of descriptors and coefficients used by the MPBPWIN program.
Description of key information
Vapour pressure of Beta-Ocimene was estimated with the QSAR model MPBPWIN from Episuite.
Key value for chemical safety assessment
- Vapour pressure:
- 358 Pa
- at the temperature of:
- 25 °C
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
